1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-4-(thiophen-2-ylmethyl)-1,4-diazepane

• ChemBase编号: 368677
• 分子式: C17H22N4S
• 平均质量: 314.44838
• 单一同位素质量: 314.15651772
• SMILES: c1(c2c(ncn1)CCC2)N1CCN(Cc2sccc2)CCC1
• Canonical SMILES: c1csc(c1)CN1CCCN(CC1)c1ncnc2c1CCC2
• InChI: InChI=1S/C17H22N4S/c1-5-15-16(6-1)18-13-19-17(15)21-8-3-7-20(9-10-21)12-14-4-2-11-22-14/h2,4,11,13H,1,3,5-10,12H2
• InChIKey: PVXNPDVFUJILFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-4-(thiophen-2-ylmethyl)-1,4-diazepane
• IUPAC传统名: 1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-4-(thiophen-2-ylmethyl)-1,4-diazepane
• 别名: 4-[4-(2-thienylmethyl)-1,4-diazepan-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.11485907
• LogD (pH = 7.4): 2.0258238
• Log P: 3.1782722
• 摩尔折射率: 92.3398 cm^3
• 极化性: 34.403843 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.63
• LOG S: -2.73
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 3